PubChemLite - Al-8810 (C24H31FO4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@H]1F)/C=C/[C@@H](C2CC3=CC=CC=C3C2)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22+,23+/m1/s1

InChIKey

WTYSXBKKVNOOIX-JTGCGUAKSA-N

Compound name

(Z)-7-[(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	403.22792	202.0
[M+Na]+	425.20986	204.5
[M-H]-	401.21336	202.9
[M+NH4]+	420.25446	215.2
[M+K]+	441.18380	197.4
[M+H-H2O]+	385.21790	195.4
[M+HCOO]-	447.21884	213.5
[M+CH3COO]-	461.23449	217.0
[M+Na-2H]-	423.19531	193.2
[M]+	402.22009	197.8
[M]-	402.22119	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.22792

202.0

[M+Na]+

425.20986

204.5

[M-H]-

401.21336

202.9

[M+NH4]+

420.25446

215.2

[M+K]+

441.18380

197.4

[M+H-H2O]+

385.21790

195.4

[M+HCOO]-

447.21884

213.5

[M+CH3COO]-

461.23449

217.0

[M+Na-2H]-

423.19531

193.2

[M]+

402.22009

197.8

[M]-

402.22119

197.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Al-8810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe